ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate

C16H16N4O2S — CID 87813011

IUPACethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccc3nc(N)sc3n2)c1
InChIInChI=1S/C16H16N4O2S/c1-2-22-15(21)10-4-3-5-11(8-10)18-9-12-6-7-13-14(19-12)23-16(17)20-13/h3-8,18H,2,9H2,1H3,(H2,17,20)
InChIKeyVBDVZQHFRNGAPN-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.06
Rot. Bonds5

About ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate

ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate (PubChem CID 87813011) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
PubChem CID87813011
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccc3nc(N)sc3n2)c1
InChIInChI=1S/C16H16N4O2S/c1-2-22-15(21)10-4-3-5-11(8-10)18-9-12-6-7-13-14(19-12)23-16(17)20-13/h3-8,18H,2,9H2,1H3,(H2,17,20)
InChIKeyVBDVZQHFRNGAPN-UHFFFAOYSA-N
XLogP3.06
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate with MolForge

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Related Compounds

ethyl 3-[[2-[[4-(hydroxymethyl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]methylamino]benzoate
CID 87813588
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylamino]benzoate
CID 96666425
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate (CID 87813011) is ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2ccc3nc(N)sc3n2)c1.
What is the InChIKey of ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate?
The InChIKey is VBDVZQHFRNGAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-22-15(21)10-4-3-5-11(8-10)18-9-12-6-7-13-14(19-12)23-16(17)20-13/h3-8,18H,2,9H2,1H3,(H2,17,20).
What are the key properties of ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate?
ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate has a molecular weight of 328.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate is sourced from PubChem (CID 87813011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).